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	hartrees
Energy at 0K	-615.261726
Energy at 298.15K
HF Energy	-615.030578
Nuclear repulsion energy	197.045779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3317	3317	2.15	65.53	0.74	0.85
2	A'	3310	3310	5.27	67.58	0.68	0.81
3	A'	3218	3218	4.45	194.29	0.12	0.22
4	A'	3215	3215	1.00	44.33	0.16	0.28
5	A'	3202	3202	4.13	24.24	0.73	0.85
6	A'	1726	1726	4.59	175.15	0.27	0.43
7	A'	1669	1669	27.55	7.35	0.30	0.46
8	A'	1484	1484	0.67	60.70	0.40	0.57
9	A'	1434	1434	4.29	4.32	0.40	0.58
10	A'	1339	1339	0.33	27.41	0.36	0.53
11	A'	1261	1261	48.85	13.25	0.43	0.60
12	A'	1054	1054	6.50	4.49	0.61	0.76
13	A'	919	919	8.81	0.43	0.46	0.63
14	A'	642	642	23.87	12.15	0.13	0.24
15	A'	531	531	1.61	5.44	0.62	0.77
16	A'	394	394	1.57	3.67	0.75	0.86
17	A'	249	249	0.11	2.48	0.70	0.82
18	A"	1018	1018	19.91	0.57	0.75	0.86
19	A"	948	948	32.36	1.13	0.75	0.86
20	A"	900	900	44.65	1.21	0.75	0.86
21	A"	763	763	0.68	15.86	0.75	0.86
22	A"	674	674	0.28	2.36	0.75	0.86
23	A"	418	418	4.68	4.67	0.75	0.86
24	A"	147	147	0.22	2.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.313	1.885
C2	0.000	0.583
C3	1.372	0.080
C4	1.754	-1.202
Cl5	-1.293	-0.607
H6	0.479	2.623
H7	-1.335	2.232
H8	2.122	0.865
H9	2.804	-1.463
H10	1.038	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3387	2.4684	3.7145	2.6780	1.0821	1.0797	2.6396	4.5734	4.1242
C2	1.3387		1.4608	2.5025	1.7577	2.0950	2.1216	2.1405	3.4706	2.7950
C3	2.4684	1.4608		1.3378	2.7521	2.6945	3.4577	1.0857	2.1051	2.1185
C4	3.7145	2.5025	1.3378		3.1050	4.0313	4.6188	2.0989	1.0814	1.0812
Cl5	2.6780	1.7577	2.7521	3.1050		3.6841	2.8395	3.7190	4.1853	2.7221
H6	1.0821	2.0950	2.6945	4.0313	3.6841		1.8555	2.4061	4.7004	4.6681
H7	1.0797	2.1216	3.4577	4.6188	2.8395	1.8555		3.7175	5.5478	4.8624
H8	2.6396	2.1405	1.0857	2.0989	3.7190	2.4061	3.7175		2.4252	3.0740
H9	4.5734	3.4706	2.1051	1.0814	4.1853	4.7004	5.5478	2.4252		1.8488
H10	4.1242	2.7950	2.1185	1.0812	2.7221	4.6681	4.8624	3.0740	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.643	C1	C2	Cl5	119.118
C2	C1	H6	119.482	C2	C1	H7	122.265
C2	C3	C4	126.758	C2	C3	H8	113.587
C3	C2	Cl5	117.240	C3	C4	H9	120.586
C3	C4	H10	121.916	C4	C3	H8	119.654
H6	C1	H7	118.253	H9	C4	H10	117.498

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)